5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine

C26H24BCl5N6O2 — CID 159349554

IUPAC5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine
SMILESClc1ccc(-c2ncc(Cl)c(NC3CC3)n2)cc1.Clc1ncc(Cl)c(NC2CC2)n1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2N3.C7H7Cl2N3.C6H6BClO2/c14-9-3-1-8(2-4-9)12-16-7-11(15)13(18-12)17-10-5-6-10;8-5-3-10-7(9)12-6(5)11-4-1-2-4;8-6-3-1-5(2-4-6)7(9)10/h1-4,7,10H,5-6H2,(H,16,17,18);3-4H,1-2H2,(H,10,11,12);1-4,9-10H
InChIKeyLHDRSZDZFNQQJM-UHFFFAOYSA-N
MW640.60 g/mol
LogP6.40
Rot. Bonds6

About 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine

5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine (PubChem CID 159349554) has the molecular formula C26H24BCl5N6O2 and a molecular weight of 640.60 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine
PubChem CID159349554
Molecular FormulaC26H24BCl5N6O2
Molecular Weight640.60 g/mol
Exact Mass638.05
IUPAC Name5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine
SMILESClc1ccc(-c2ncc(Cl)c(NC3CC3)n2)cc1.Clc1ncc(Cl)c(NC2CC2)n1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2N3.C7H7Cl2N3.C6H6BClO2/c14-9-3-1-8(2-4-9)12-16-7-11(15)13(18-12)17-10-5-6-10;8-5-3-10-7(9)12-6(5)11-4-1-2-4;8-6-3-1-5(2-4-6)7(9)10/h1-4,7,10H,5-6H2,(H,16,17,18);3-4H,1-2H2,(H,10,11,12);1-4,9-10H
InChIKeyLHDRSZDZFNQQJM-UHFFFAOYSA-N
XLogP6.40
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
N-(2,5-dichloropyrimidin-4-yl)-3-azaspiro[5.5]undecan-9-amine
CID 126665328
4-N-cyclopentyl-2-(4-methylphenyl)pyrimidine-4,5-diamine
CID 155116906
2,5-dichloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 79633134
2,5-dichloro-N-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-amine
CID 122417179
2-chloro-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 3573094
2-chloro-N-cyclopropyl-5-(difluoromethyl)pyrimidin-4-amine
CID 169118139
4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
CID 89143426
2-chloro-5-fluoro-N-piperidin-4-ylpyrimidin-4-amine
CID 59210379
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
5-(4-chlorophenyl)-N-(1-methylpiperidin-4-yl)-2-pyridin-3-ylpyrimidin-4-amine
CID 175823724

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine?
The IUPAC name of 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine (CID 159349554) is 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine is Clc1ccc(-c2ncc(Cl)c(NC3CC3)n2)cc1.Clc1ncc(Cl)c(NC2CC2)n1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine?
The InChIKey is LHDRSZDZFNQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3.C7H7Cl2N3.C6H6BClO2/c14-9-3-1-8(2-4-9)12-16-7-11(15)13(18-12)17-10-5-6-10;8-5-3-10-7(9)12-6(5)11-4-1-2-4;8-6-3-1-5(2-4-6)7(9)10/h1-4,7,10H,5-6H2,(H,16,17,18);3-4H,1-2H2,(H,10,11,12);1-4,9-10H.
What are the key properties of 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine?
5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine has a molecular weight of 640.60 g/mol, XLogP of 6.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chlorophenyl)-N-cyclopropylpyrimidin-4-amine;(4-chlorophenyl)boronic acid;2,5-dichloro-N-cyclopropylpyrimidin-4-amine is sourced from PubChem (CID 159349554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).